8-bromo-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 29702
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1cccc2c(=O)[nH]cc(c12)Br
• Canonical SMILES: Brc1c[nH]c(=O)c2c1nccc2
• InChI: InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)5-2-1-3-10-7(5)6/h1-4H,(H,11,12)
• InChIKey: WYXKOZHBOLUXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 8-bromo-6H-1,6-naphthyridin-5-one
• Synonyms: 8-Bromo-1,6-naphthyridin-5(6H)-one

Database IDs

• CAS Number: 155057-97-9
• MDL Number: MFCD00928592
• PubChem SID: 160993009
• PubChem CID: 21862215

CALCULATED PROPERTIES

• Acid pKa: 11.372014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8109196
• LogD (pH = 7.4): 0.8111344
• Log P: 0.8111787
• Molar Refractivity: 48.4411 cm^3
• Polarizability: 17.901148 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%